tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane

C26H45NO3SSi2 — CID 100970654

IUPACtert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)N2CCC=C[C@@H]2C[C@@H](/C=C/C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H45NO3SSi2/c1-22-15-17-25(18-16-22)31(28,29)27-19-11-10-13-23(27)21-24(14-12-20-32(5,6)7)30-33(8,9)26(2,3)4/h10,12-18,23-24H,11,19-21H2,1-9H3/b14-12+/t23-,24-/m1/s1
InChIKeyCMOCFBXNPVKPDN-DVZRSZBPSA-N
MW507.89 g/mol
LogP6.99
Rot. Bonds9

About tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane

tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane (PubChem CID 100970654) has the molecular formula C26H45NO3SSi2 and a molecular weight of 507.89 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane
PubChem CID100970654
Molecular FormulaC26H45NO3SSi2
Molecular Weight507.89 g/mol
Exact Mass507.27
IUPAC Nametert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane
SMILESCc1ccc(S(=O)(=O)N2CCC=C[C@@H]2C[C@@H](/C=C/C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H45NO3SSi2/c1-22-15-17-25(18-16-22)31(28,29)27-19-11-10-13-23(27)21-24(14-12-20-32(5,6)7)30-33(8,9)26(2,3)4/h10,12-18,23-24H,11,19-21H2,1-9H3/b14-12+/t23-,24-/m1/s1
InChIKeyCMOCFBXNPVKPDN-DVZRSZBPSA-N
XLogP6.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.89
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]prop-2-enenitrile
CID 11143971
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
tert-butyl-[(E)-7-[4-ethenyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-2-yl]hept-2-enoxy]-dimethylsilane
CID 101197765
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)azetidin-3-one
CID 102598880
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
tert-butyl (2S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 46703566
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane?
The IUPAC name of tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane (CID 100970654) is tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane.
What is the SMILES notation for tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane?
The canonical SMILES for tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane is Cc1ccc(S(=O)(=O)N2CCC=C[C@@H]2C[C@@H](/C=C/C[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane?
The InChIKey is CMOCFBXNPVKPDN-DVZRSZBPSA-N. The full InChI is InChI=1S/C26H45NO3SSi2/c1-22-15-17-25(18-16-22)31(28,29)27-19-11-10-13-23(27)21-24(14-12-20-32(5,6)7)30-33(8,9)26(2,3)4/h10,12-18,23-24H,11,19-21H2,1-9H3/b14-12+/t23-,24-/m1/s1.
What are the key properties of tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane?
tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane has a molecular weight of 507.89 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E,2S)-1-[(6S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-6-yl]-5-trimethylsilylpent-3-en-2-yl]oxysilane is sourced from PubChem (CID 100970654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).